1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea

C13H18BrN3O — CID 136521847

IUPAC1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea
SMILESCC1(C)CCCC1NC(=O)Nc1ccncc1Br
InChIInChI=1S/C13H18BrN3O/c1-13(2)6-3-4-11(13)17-12(18)16-10-5-7-15-8-9(10)14/h5,7-8,11H,3-4,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyPJYBWCCDIFLCLD-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.54
Rot. Bonds2

About 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea

1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea (PubChem CID 136521847) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea.

Molecular Properties

Compound Name1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea
PubChem CID136521847
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea
SMILESCC1(C)CCCC1NC(=O)Nc1ccncc1Br
InChIInChI=1S/C13H18BrN3O/c1-13(2)6-3-4-11(13)17-12(18)16-10-5-7-15-8-9(10)14/h5,7-8,11H,3-4,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyPJYBWCCDIFLCLD-UHFFFAOYSA-N
XLogP3.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-N-(2,2-dimethylcyclopentyl)-1,6-naphthyridine-2-carboxamide
CID 167795548
2-[(2,2-dimethylcyclohexyl)carbamoylamino]benzoic acid
CID 79870220
1-(3-acetylphenyl)-3-(2,2-dimethylcyclopentyl)urea
CID 79832263
N-(2,2-dimethylcyclohexyl)-3-hydroxypyridine-4-carboxamide
CID 81443518
1-methyl-2-(pyridin-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 82762881
1-(2,2-dimethylcyclopentyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 79872586
3-chloro-N-(2,2-dimethylcyclohexyl)pyridine-4-carboxamide
CID 79877759
1-(2-bromo-4-methylphenyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111473081
2-[5-[(2,2-dimethylcyclopentyl)carbamoylamino]-2-pyridinyl]acetic acid
CID 107340758
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443
3-amino-N-(2,2-dimethylcyclopentyl)thieno[2,3-c]pyridine-2-carboxamide
CID 114289417
2-bromo-N-(3-bromo-4-pyridinyl)-2-methylpropanamide
CID 114328998

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea?
The IUPAC name of 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea (CID 136521847) is 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea.
What is the SMILES notation for 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea?
The canonical SMILES for 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea is CC1(C)CCCC1NC(=O)Nc1ccncc1Br.
What is the InChIKey of 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea?
The InChIKey is PJYBWCCDIFLCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-13(2)6-3-4-11(13)17-12(18)16-10-5-7-15-8-9(10)14/h5,7-8,11H,3-4,6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea?
1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea has a molecular weight of 312.21 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyridinyl)-3-(2,2-dimethylcyclopentyl)urea is sourced from PubChem (CID 136521847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).